1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide

C22H21N7O4S — CID 167940979

IUPAC1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide
SMILESCC(C)(NC(=O)c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1)c1nccs1
InChIInChI=1S/C22H21N7O4S/c1-22(2,21-23-7-8-34-21)25-18(31)15-11-29(27-26-15)13-4-3-12-10-28(20(33)14(12)9-13)16-5-6-17(30)24-19(16)32/h3-4,7-9,11,16H,5-6,10H2,1-2H3,(H,25,31)(H,24,30,32)
InChIKeyAENLMDRDHYCJOX-UHFFFAOYSA-N
MW479.52 g/mol
LogP1.15
Rot. Bonds5

About 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide

1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide (PubChem CID 167940979) has the molecular formula C22H21N7O4S and a molecular weight of 479.52 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide
PubChem CID167940979
Molecular FormulaC22H21N7O4S
Molecular Weight479.52 g/mol
Exact Mass479.14
IUPAC Name1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide
SMILESCC(C)(NC(=O)c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1)c1nccs1
InChIInChI=1S/C22H21N7O4S/c1-22(2,21-23-7-8-34-21)25-18(31)15-11-29(27-26-15)13-4-3-12-10-28(20(33)14(12)9-13)16-5-6-17(30)24-19(16)32/h3-4,7-9,11,16H,5-6,10H2,1-2H3,(H,25,31)(H,24,30,32)
InChIKeyAENLMDRDHYCJOX-UHFFFAOYSA-N
XLogP1.15
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide
CID 167939718
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(3-ethyl-5-fluoro-2-methylphenyl)triazole-4-carboxamide
CID 167796084
N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
CID 167821903
3-[5-[4-(2,2-dimethylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418587
N-(2,3-dihydro-1H-indol-6-ylmethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
CID 167990087
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[1-(4-hydroxyoxan-4-yl)ethyl]triazole-4-carboxamide
CID 167866102
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide
CID 167938886
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 167773897
N-(1-cyclobutyl-3-methylpyrazol-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
CID 167912534
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[(1R,2S,5S)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]triazole-4-carboxamide
CID 167746602
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]triazole-4-carboxamide
CID 167908649
3-[5-[4-[4-(hydroxymethyl)-2,2,4-trimethylpyrrolidine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167918996

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide?
The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide (CID 167940979) is 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide is CC(C)(NC(=O)c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1)c1nccs1.
What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide?
The InChIKey is AENLMDRDHYCJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4S/c1-22(2,21-23-7-8-34-21)25-18(31)15-11-29(27-26-15)13-4-3-12-10-28(20(33)14(12)9-13)16-5-6-17(30)24-19(16)32/h3-4,7-9,11,16H,5-6,10H2,1-2H3,(H,25,31)(H,24,30,32).
What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide?
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide is sourced from PubChem (CID 167940979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).